CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A^'

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.864583
Energy at 298.15K	-234.877132
HF Energy	-234.176730
Nuclear repulsion energy	244.533074

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3099	20.33
2	A'	3276	3026	10.11
3	A'	3255	3006	25.38
4	A'	3246	2998	33.81
5	A'	3240	2993	73.92
6	A'	3170	2928	15.79
7	A'	3163	2922	24.10
8	A'	3163	2921	10.99
9	A'	1834	1694	11.75
10	A'	1611	1488	5.36
11	A'	1607	1484	8.66
12	A'	1595	1474	9.66
13	A'	1550	1432	2.20
14	A'	1522	1406	3.76
15	A'	1514	1398	6.07
16	A'	1435	1325	4.04
17	A'	1396	1289	0.40
18	A'	1268	1171	2.42
19	A'	1180	1090	10.05
20	A'	1070	989	1.17
21	A'	1030	951	0.29
22	A'	957	884	1.13
23	A'	772	713	0.85
24	A'	548	506	1.06
25	A'	467	431	0.87
26	A'	348	321	0.17
27	A'	295	272	0.32
28	A'	272	252	0.16
29	A"	3244	2997	11.70
30	A"	3237	2990	11.48
31	A"	3227	2980	23.12
32	A"	3161	2920	23.61
33	A"	1600	1478	0.24
34	A"	1588	1467	1.08
35	A"	1579	1458	8.46
36	A"	1501	1387	5.91
37	A"	1436	1326	1.25
38	A"	1203	1111	2.19
39	A"	1133	1047	0.49
40	A"	1025	947	0.04
41	A"	990	915	41.21
42	A"	981	907	4.81
43	A"	784	724	0.58
44	A"	582	538	6.85
45	A"	281	259	0.04
46	A"	223	206	0.33
47	A"	173	160	0.13
48	A"	29	27	0.10

Unscaled Zero Point Vibrational Energy (zpe) 38057.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35153.5 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*

A	B	C
0.14871	0.08372	0.08286

See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-1.806	0.000
C2	-0.064	-0.816	0.000
C3	-0.516	0.629	0.000
C4	1.416	-1.095	0.000
C5	-0.064	1.372	1.259
C6	-0.064	1.372	-1.259
H7	-0.645	-2.843	0.000
H8	-2.012	-1.618	0.000
H9	-1.607	0.618	0.000
H10	1.608	-2.165	0.000
H11	1.902	-0.667	-0.876
H12	1.902	-0.667	0.876
H13	-0.496	2.372	1.285
H14	-0.377	0.845	2.158
H15	1.019	1.483	1.290
H16	-0.496	2.372	-1.285
H17	-0.377	0.845	-2.158
H18	1.019	1.483	-1.290

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.3273	2.4731	2.4691	3.5307	3.5307	1.0805	1.0804	2.5121	2.5814	3.1923	3.1923	4.3942	3.4652	4.0433	4.3942	3.4652	4.0433
C2	1.3273		1.5146	1.5058	2.5245	2.5245	2.1084	2.1070	2.1071	2.1478	2.1578	2.1578	3.4643	2.7410	2.8498	3.4643	2.7410	2.8498
C3	2.4731	1.5146		2.5895	1.5299	1.5299	3.4746	2.6997	1.0910	3.5097	2.8807	2.8807	2.1651	2.1731	2.1793	2.1651	2.1731	2.1793
C4	2.4691	1.5058	2.5895		3.1399	3.1399	2.7028	3.4681	3.4748	1.0871	1.0895	1.0895	4.1619	3.4107	2.9092	4.1619	3.4107	2.9092
C5	3.5307	2.5245	1.5299	3.1399		2.5172	4.4372	3.7843	2.1293	4.1095	3.5473	2.8586	1.0894	1.0887	1.0891	2.7665	3.4712	2.7714
C6	3.5307	2.5245	1.5299	3.1399	2.5172		4.4372	3.7843	2.1293	4.1095	2.8586	3.5473	2.7665	3.4712	2.7714	1.0894	1.0887	1.0891
H7	1.0805	2.1084	3.4746	2.7028	4.4372	4.4372		1.8356	3.5925	2.3530	3.4628	3.4628	5.3728	4.2809	4.8108	5.3728	4.2809	4.8108
H8	1.0804	2.1070	2.6997	3.4681	3.7843	3.7843	1.8356		2.2727	3.6613	4.1226	4.1226	4.4576	3.6599	4.5240	4.4576	3.6599	4.5240
H9	2.5121	2.1071	1.0910	3.4748	2.1293	2.1293	3.5925	2.2727		4.2523	3.8389	3.8389	2.4414	2.4941	3.0509	2.4414	2.4941	3.0509
H10	2.5814	2.1478	3.5097	1.0871	4.1095	4.1095	2.3530	3.6613	4.2523		1.7597	1.7597	5.1629	4.2016	3.9132	5.1629	4.2016	3.9132
H11	3.1923	2.1578	2.8807	1.0895	3.5473	2.8586	3.4628	4.1226	3.8389	1.7597		1.7527	4.4336	4.0852	3.1773	3.8928	3.0207	2.3608
H12	3.1923	2.1578	2.8807	1.0895	2.8586	3.5473	3.4628	4.1226	3.8389	1.7597	1.7527		3.8928	3.0207	2.3608	4.4336	4.0852	3.1773
H13	4.3942	3.4643	2.1651	4.1619	1.0894	2.7665	5.3728	4.4576	2.4414	5.1629	4.4336	3.8928		1.7634	1.7565	2.5692	3.7680	3.1167
H14	3.4652	2.7410	2.1731	3.4107	1.0887	3.4712	4.2809	3.6599	2.4941	4.2016	4.0852	3.0207	1.7634		1.7635	3.7680	4.3159	3.7743
H15	4.0433	2.8498	2.1793	2.9092	1.0891	2.7714	4.8108	4.5240	3.0509	3.9132	3.1773	2.3608	1.7565	1.7635		3.1167	3.7743	2.5801
H16	4.3942	3.4643	2.1651	4.1619	2.7665	1.0894	5.3728	4.4576	2.4414	5.1629	3.8928	4.4336	2.5692	3.7680	3.1167		1.7634	1.7565
H17	3.4652	2.7410	2.1731	3.4107	3.4712	1.0887	4.2809	3.6599	2.4941	4.2016	3.0207	4.0852	3.7680	4.3159	3.7743	1.7634		1.7635
H18	4.0433	2.8498	2.1793	2.9092	2.7714	1.0891	4.8108	4.5240	3.0509	3.9132	2.3608	3.1773	3.1167	3.7743	2.5801	1.7565	1.7635

picture of 2,3-dimethylbut-1-ene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	120.831	C1	C2	C4	121.138
C2	C1	H7	121.914	C2	C1	H8	121.777
C2	C3	C5	112.031	C2	C3	C6	112.031
C2	C3	H9	106.806	C2	C4	H10	110.821
C2	C4	H11	111.478	C2	C4	H12	111.478
C3	C2	C4	118.032	C3	C5	H13	110.373
C3	C5	H14	111.053	C3	C5	H15	111.529
C3	C6	H16	110.373	C3	C6	H17	111.053
C3	C6	H18	111.529	C5	C3	C6	110.709
C5	C3	H9	107.486	C6	C3	H9	107.486
H7	C1	H8	116.310	H10	C4	H11	107.893
H10	C4	H12	107.893	H11	C4	H12	107.094
H13	C5	H14	108.119	H13	C5	H15	107.479
H14	C5	H15	108.145	H16	C6	H17	108.119
H16	C6	H18	107.479	H17	C6	H18	108.145

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 (2,3-dimethylbut-1-ene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂ (2,3-dimethylbut-1-ene)